CID 90437844

Phenylglycol-3-o-sulfate

Structural Information

Molecular Formula
C8H10O6S
SMILES
C1=CC(=CC(=C1)OS(=O)(=O)O)[C@H](CO)O
InChI
InChI=1S/C8H10O6S/c9-5-8(10)6-2-1-3-7(4-6)14-15(11,12)13/h1-4,8-10H,5H2,(H,11,12,13)/t8-/m0/s1
InChIKey
YKWHNNQDBSJJKG-QMMMGPOBSA-N
Compound name
[3-[(1R)-1,2-dihydroxyethyl]phenyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

234.0198 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.027076 145.4
[M+Na]+ 257.009018 152.5
[M-H]- 233.012524 145.2
[M+NH4]+ 252.053623 161.2
[M+K]+ 272.982958 150.0
[M+H-H2O]+ 217.017060 140.2
[M+HCOO]- 279.018001 159.5
[M+CH3COO]- 293.033651 178.0
[M+Na-2H]- 254.994466 149.0
[M]+ 234.01925142 147.9
[M]- 234.02034858 147.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe